benzyl 4-(3-methoxy-3-oxopropyl)-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate

C27H32N2O6 — CID 134869848

IUPACbenzyl 4-(3-methoxy-3-oxopropyl)-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)CCc1c(C)c[nH]c1Cc1[nH]c(C(=O)OCc2ccccc2)c(C)c1CCC(=O)OC
InChIInChI=1S/C27H32N2O6/c1-17-15-28-22(20(17)10-12-24(30)33-3)14-23-21(11-13-25(31)34-4)18(2)26(29-23)27(32)35-16-19-8-6-5-7-9-19/h5-9,15,28-29H,10-14,16H2,1-4H3
InChIKeyAOIMNAMWJQFXMR-UHFFFAOYSA-N
MW480.56 g/mol
LogP4.12
Rot. Bonds11

About benzyl 4-(3-methoxy-3-oxopropyl)-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate

benzyl 4-(3-methoxy-3-oxopropyl)-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate (PubChem CID 134869848) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is benzyl 4-(3-methoxy-3-oxopropyl)-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(3-methoxy-3-oxopropyl)-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
PubChem CID134869848
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Namebenzyl 4-(3-methoxy-3-oxopropyl)-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)CCc1c(C)c[nH]c1Cc1[nH]c(C(=O)OCc2ccccc2)c(C)c1CCC(=O)OC
InChIInChI=1S/C27H32N2O6/c1-17-15-28-22(20(17)10-12-24(30)33-3)14-23-21(11-13-25(31)34-4)18(2)26(29-23)27(32)35-16-19-8-6-5-7-9-19/h5-9,15,28-29H,10-14,16H2,1-4H3
InChIKeyAOIMNAMWJQFXMR-UHFFFAOYSA-N
XLogP4.12
TPSA110.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Benzyl 3,5-dimethyl-4-ethyl-2-pyrrolecarboxylate
CID 563688
Nbbcc
CID 128618
Methyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrolepropionate
CID 657433
benzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2738239
Benzyl 5-[(acetyloxy)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate
CID 563951
Diethyl 5,5'-methylenebis(4-ethyl-3-methyl-2-pyrrolecarboxylate)
CID 229260
Benzyl 4-ethyl-5-formyl-3-methyl-2-pyrrolecarboxylate
CID 698834
Ethyl 3-(2-aminoethyl)-1H-indole-2-carboxylate
CID 11064294
3-(4-Fluorophenyl)-1-methyl-4-(4-pyridinyl)-5-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-pyrrole-2-carboxylic acid methyl ester
CID 44419781
Diethyl 2,2'-methylenebis(3,4-dimethyl-5-pyrrolecarboxylate)
CID 631414
Benzyl 5-acetoxymethyl-4-ethyl-3-methyl-2-pyrrolecarboxylate
CID 3560140
Benzyl 3,4,5-trimethylpyrrole-2-carboxylate
CID 5077830

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3-methoxy-3-oxopropyl)-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 4-(3-methoxy-3-oxopropyl)-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate (CID 134869848) is benzyl 4-(3-methoxy-3-oxopropyl)-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 4-(3-methoxy-3-oxopropyl)-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 4-(3-methoxy-3-oxopropyl)-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate is COC(=O)CCc1c(C)c[nH]c1Cc1[nH]c(C(=O)OCc2ccccc2)c(C)c1CCC(=O)OC.
What is the InChIKey of benzyl 4-(3-methoxy-3-oxopropyl)-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is AOIMNAMWJQFXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O6/c1-17-15-28-22(20(17)10-12-24(30)33-3)14-23-21(11-13-25(31)34-4)18(2)26(29-23)27(32)35-16-19-8-6-5-7-9-19/h5-9,15,28-29H,10-14,16H2,1-4H3.
What are the key properties of benzyl 4-(3-methoxy-3-oxopropyl)-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate?
benzyl 4-(3-methoxy-3-oxopropyl)-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 480.56 g/mol, XLogP of 4.12, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(3-methoxy-3-oxopropyl)-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 134869848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).